[1-[[1-[3-[1-(3-ethenylisoquinolin-6-yl)ethylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 3-methoxy-2-methylhex-4-enoate

C34H47N5O6 — CID 123289830

About [1-[[1-[3-[1-(3-ethenylisoquinolin-6-yl)ethylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 3-methoxy-2-methylhex-4-enoate

[1-[[1-[3-[1-(3-ethenylisoquinolin-6-yl)ethylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 3-methoxy-2-methylhex-4-enoate (PubChem CID 123289830) has the molecular formula C34H47N5O6 and a molecular weight of 621.78 g/mol. Its IUPAC name is [1-[[1-[3-[1-(3-ethenylisoquinolin-6-yl)ethylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 3-methoxy-2-methylhex-4-enoate.

Molecular Properties

• Compound Name: [1-[[1-[3-[1-(3-ethenylisoquinolin-6-yl)ethylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 3-methoxy-2-methylhex-4-enoate
• PubChem CID: 123289830
• Molecular Formula: C34H47N5O6
• Molecular Weight: 621.78 g/mol
• Exact Mass: 621.35
• IUPAC Name: [1-[[1-[3-[1-(3-ethenylisoquinolin-6-yl)ethylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 3-methoxy-2-methylhex-4-enoate
• SMILES: C=Cc1cc2cc(C(C)NC(=O)C3CCCN(C(=O)C(C)NC(=O)C(OC(=O)C(C)C(C=CC)OC)C(C)C)N3)ccc2cn1
• InChI: InChI=1S/C34H47N5O6/c1-9-12-29(44-8)21(5)34(43)45-30(20(3)4)32(41)37-23(7)33(42)39-16-11-13-28(38-39)31(40)36-22(6)24-14-15-25-19-35-27(10-2)18-26(25)17-24/h9-10,12,14-15,17-23,28-30,38H,2,11,13,16H2,1,3-8H3,(H,36,40)(H,37,41)
• InChIKey: BRNWMBNUAIMWQP-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 138.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.78
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[1-[3-[1-(3-ethenylisoquinolin-6-yl)ethylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 3-methoxy-2-methylhex-4-enoate?

The IUPAC name of [1-[[1-[3-[1-(3-ethenylisoquinolin-6-yl)ethylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 3-methoxy-2-methylhex-4-enoate (CID 123289830) is [1-[[1-[3-[1-(3-ethenylisoquinolin-6-yl)ethylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 3-methoxy-2-methylhex-4-enoate.

What is the SMILES notation for [1-[[1-[3-[1-(3-ethenylisoquinolin-6-yl)ethylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 3-methoxy-2-methylhex-4-enoate?

The canonical SMILES for [1-[[1-[3-[1-(3-ethenylisoquinolin-6-yl)ethylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 3-methoxy-2-methylhex-4-enoate is C=Cc1cc2cc(C(C)NC(=O)C3CCCN(C(=O)C(C)NC(=O)C(OC(=O)C(C)C(C=CC)OC)C(C)C)N3)ccc2cn1.

What is the InChIKey of [1-[[1-[3-[1-(3-ethenylisoquinolin-6-yl)ethylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 3-methoxy-2-methylhex-4-enoate?

The InChIKey is BRNWMBNUAIMWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N5O6/c1-9-12-29(44-8)21(5)34(43)45-30(20(3)4)32(41)37-23(7)33(42)39-16-11-13-28(38-39)31(40)36-22(6)24-14-15-25-19-35-27(10-2)18-26(25)17-24/h9-10,12,14-15,17-23,28-30,38H,2,11,13,16H2,1,3-8H3,(H,36,40)(H,37,41).

What are the key properties of [1-[[1-[3-[1-(3-ethenylisoquinolin-6-yl)ethylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 3-methoxy-2-methylhex-4-enoate?

[1-[[1-[3-[1-(3-ethenylisoquinolin-6-yl)ethylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 3-methoxy-2-methylhex-4-enoate has a molecular weight of 621.78 g/mol, XLogP of 3.85, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[1-[3-[1-(3-ethenylisoquinolin-6-yl)ethylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 3-methoxy-2-methylhex-4-enoate is sourced from PubChem (CID 123289830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).